Receptor
PDB id Resolution Class Description Source Keywords
3MSA 1.66 Å EC: 3.4.24.27 CRYSTAL STRUCTURE OF THERMOLYSIN IN COMPLEX WITH 3-BROMOPHEN BACILLUS THERMOPROTEOLYTICUS PROTEASE HYDROLASE FRAGMENT SOAKING METALLOPROTEASE METABINDING SECRETED ZYMOGEN 3-BROMOPHENOL FRAGMENT BASED LDISCOVERY
Ref.: EXPERIMENTAL AND COMPUTATIONAL ACTIVE SITE MAPPING STARTING POINT TO FRAGMENT-BASED LEAD DISCOVERY. CHEMMEDCHEM V. 7 248 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B3R A:401;
A:402;
 Valid;
Valid;
 none;
none;
 submit data
173.007 C6 H5 Br O c1cc(...
CA A:601;
A:602;
A:603;
A:604;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
GOL A:701;
A:702;
 Invalid;
Invalid;
 none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
IPA A:801;
 Invalid;
 none;
 submit data
60.095 C3 H8 O CC(C)...
ZN A:501;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TMN 1.7 Å EC: 3.4.24.27 SLOW-AND FAST-BINDING INHIBITORS OF THERMOLYSIN DISPLAY DIFF MODES OF BINDING. CRYSTALLOGRAPHIC ANALYSIS OF EXTENDED P HOSPHONAMIDATE TRANSITION-STATE ANALOGUES BACILLUS THERMOPROTEOLYTICUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX METALLOPROTEINASE
Ref.: SLOW- AND FAST-BINDING INHIBITORS OF THERMOLYSIN DI DIFFERENT MODES OF BINDING: CRYSTALLOGRAPHIC ANALYS EXTENDED PHOSPHONAMIDATE TRANSITION-STATE ANALOGUES BIOCHEMISTRY V. 26 8542 1987
Members (98)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LNC - VAL LYS n/a n/a
2 4MXJ - 2G8 C18 H30 N3 O5 P CCCNC(=O)[....
3 5JT9 Kd = 0.233 uM 7AF C21 H36 N3 O5 P C[C@H](CNC....
4 2TMN Ki = 1.3 uM 0FA C6 H15 N2 O4 P CC(C)C[C@@....
5 5LIF Kd = 1.34 uM 6XO C24 H38 N3 O7 P CC(C)C[C@@....
6 1GXW - VAL LYS n/a n/a
7 1PE8 - BR5 LEU LEN n/a n/a
8 6D5T - VAL LYS n/a n/a
9 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
10 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
11 1LNE - VAL LYS n/a n/a
12 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
13 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
14 1LNB - VAL LYS n/a n/a
15 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
16 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
17 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
18 1KKK - PHQ ASP n/a n/a
19 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
20 6GHX - ILE ILE n/a n/a
21 1KR6 - PHQ DGL n/a n/a
22 2TLX - VAL LYS n/a n/a
23 1PE5 - BR3 LEU LEN n/a n/a
24 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
25 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
26 1LNA - VAL LYS n/a n/a
27 3ZI6 - VAL LYS n/a n/a
28 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
29 6D5R - VAL LYS n/a n/a
30 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
31 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
32 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
33 1FJT - VAL LYS n/a n/a
34 6QF2 - LEU LYS n/a n/a
35 3MSN - NMU C2 H6 N2 O CNC(=O)N
36 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
37 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
38 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
39 6D5S - VAL LYS n/a n/a
40 1KRO - PHQ DTH n/a n/a
41 1KJP - PHQ GLU n/a n/a
42 1KL6 - PHQ ALA n/a n/a
43 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
44 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
45 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
46 6FSM - VAL LYS n/a n/a
47 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
48 1KJO - PHQ THR n/a n/a
49 1KTO - PHQ DAL n/a n/a
50 1PE7 - 4BR LEU LEN n/a n/a
51 3TMN - VAL TRP n/a n/a
52 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
53 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
54 8TLN - VAL LYS n/a n/a
55 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
56 1LNF - VAL LYS n/a n/a
57 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
58 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
59 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
60 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
61 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
62 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
63 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
64 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
65 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
66 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
67 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
68 1TLX - VAL LYS n/a n/a
69 6D5Q - VAL LYS n/a n/a
70 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
71 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
72 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
73 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
74 6D5N - VAL LYS n/a n/a
75 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
76 6D5U - VAL LYS n/a n/a
77 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
78 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
79 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
80 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
81 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
82 6FJ2 - VAL LYS n/a n/a
83 6TMN - 0PI C21 H33 N2 O8 P NULL
84 6D5O - VAL LYS n/a n/a
85 1KS7 - PHQ DAS n/a n/a
86 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
87 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
88 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
89 1LND - VAL LYS n/a n/a
90 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
91 6QF3 - ASP C4 H7 N O4 C([C@@H](C....
92 5FXN - VAL LYS n/a n/a
93 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
94 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
95 1KEI - VAL LYS n/a n/a
96 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
97 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
98 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
70% Homology Family (98)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1LNC - VAL LYS n/a n/a
2 4MXJ - 2G8 C18 H30 N3 O5 P CCCNC(=O)[....
3 5JT9 Kd = 0.233 uM 7AF C21 H36 N3 O5 P C[C@H](CNC....
4 2TMN Ki = 1.3 uM 0FA C6 H15 N2 O4 P CC(C)C[C@@....
5 5LIF Kd = 1.34 uM 6XO C24 H38 N3 O7 P CC(C)C[C@@....
6 1GXW - VAL LYS n/a n/a
7 1PE8 - BR5 LEU LEN n/a n/a
8 6D5T - VAL LYS n/a n/a
9 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
10 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
11 1LNE - VAL LYS n/a n/a
12 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
13 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
14 1LNB - VAL LYS n/a n/a
15 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
16 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
17 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
18 1KKK - PHQ ASP n/a n/a
19 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
20 6GHX - ILE ILE n/a n/a
21 1KR6 - PHQ DGL n/a n/a
22 2TLX - VAL LYS n/a n/a
23 1PE5 - BR3 LEU LEN n/a n/a
24 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
25 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
26 1LNA - VAL LYS n/a n/a
27 3ZI6 - VAL LYS n/a n/a
28 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
29 6D5R - VAL LYS n/a n/a
30 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
31 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
32 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
33 1FJT - VAL LYS n/a n/a
34 6QF2 - LEU LYS n/a n/a
35 3MSN - NMU C2 H6 N2 O CNC(=O)N
36 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
37 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
38 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
39 6D5S - VAL LYS n/a n/a
40 1KRO - PHQ DTH n/a n/a
41 1KJP - PHQ GLU n/a n/a
42 1KL6 - PHQ ALA n/a n/a
43 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
44 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
45 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
46 6FSM - VAL LYS n/a n/a
47 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
48 1KJO - PHQ THR n/a n/a
49 1KTO - PHQ DAL n/a n/a
50 1PE7 - 4BR LEU LEN n/a n/a
51 3TMN - VAL TRP n/a n/a
52 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
53 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
54 8TLN - VAL LYS n/a n/a
55 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
56 1LNF - VAL LYS n/a n/a
57 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
58 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
59 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
60 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
61 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
62 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
63 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
64 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
65 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
66 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
67 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
68 1TLX - VAL LYS n/a n/a
69 6D5Q - VAL LYS n/a n/a
70 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
71 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
72 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
73 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
74 6D5N - VAL LYS n/a n/a
75 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
76 6D5U - VAL LYS n/a n/a
77 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
78 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
79 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
80 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
81 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
82 6FJ2 - VAL LYS n/a n/a
83 6TMN - 0PI C21 H33 N2 O8 P NULL
84 6D5O - VAL LYS n/a n/a
85 1KS7 - PHQ DAS n/a n/a
86 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
87 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
88 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
89 1LND - VAL LYS n/a n/a
90 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
91 6QF3 - ASP C4 H7 N O4 C([C@@H](C....
92 5FXN - VAL LYS n/a n/a
93 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
94 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
95 1KEI - VAL LYS n/a n/a
96 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
97 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
98 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
50% Homology Family (100)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1LNC - VAL LYS n/a n/a
2 4MXJ - 2G8 C18 H30 N3 O5 P CCCNC(=O)[....
3 5JT9 Kd = 0.233 uM 7AF C21 H36 N3 O5 P C[C@H](CNC....
4 2TMN Ki = 1.3 uM 0FA C6 H15 N2 O4 P CC(C)C[C@@....
5 5LIF Kd = 1.34 uM 6XO C24 H38 N3 O7 P CC(C)C[C@@....
6 1GXW - VAL LYS n/a n/a
7 1PE8 - BR5 LEU LEN n/a n/a
8 6D5T - VAL LYS n/a n/a
9 5N31 - 8LB C21 H35 N4 O7 P CC(C)C[C@@....
10 5N2X - 8KN C20 H33 N4 O7 P CC(C)C[C@@....
11 1LNE - VAL LYS n/a n/a
12 1Y3G Ki = 40 nM 3PL AMM LEU n/a n/a
13 1HYT - BZS C11 H12 O4 c1ccc(cc1)....
14 1LNB - VAL LYS n/a n/a
15 3MSA - B3R C6 H5 Br O c1cc(cc(c1....
16 5L41 Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
17 5WR2 - NX6 C12 H13 N O6 c1ccc(cc1)....
18 1KKK - PHQ ASP n/a n/a
19 5WR5 - NX6 C12 H13 N O6 c1ccc(cc1)....
20 6GHX - ILE ILE n/a n/a
21 1KR6 - PHQ DGL n/a n/a
22 2TLX - VAL LYS n/a n/a
23 1PE5 - BR3 LEU LEN n/a n/a
24 4N4E - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
25 5N34 - 8JQ C17 H29 N4 O5 P CC(C)C[C@@....
26 1LNA - VAL LYS n/a n/a
27 3ZI6 - VAL LYS n/a n/a
28 4TMN Ki = 0.068 nM 0PK C25 H34 N3 O7 P NULL
29 6D5R - VAL LYS n/a n/a
30 5TMN Ki = 9.1 nM 0PJ C21 H34 N3 O7 P NULL
31 3NN7 - BXA C2 H3 Br O2 C(C(=O)O)B....
32 1ZDP Ki = 1.8 uM TIO C12 H15 N O3 S c1ccc(cc1)....
33 1FJT - VAL LYS n/a n/a
34 6QF2 - LEU LYS n/a n/a
35 3MSN - NMU C2 H6 N2 O CNC(=O)N
36 4TLN Ki = 190 uM LNO C6 H14 N2 O2 CC(C)C[C@@....
37 4MWP - 2GC C23 H32 N3 O5 P CC(C)C[C@@....
38 1QF0 Ki = 42 nM TI2 C27 H28 N2 O5 S c1ccc(cc1)....
39 6D5S - VAL LYS n/a n/a
40 1KRO - PHQ DTH n/a n/a
41 1KJP - PHQ GLU n/a n/a
42 1KL6 - PHQ ALA n/a n/a
43 1Z9G Ki = 2.3 uM RRT C12 H15 N O3 S c1ccc(cc1)....
44 4MZN - 2G9 C20 H34 N3 O5 P CC[C@H](C)....
45 5WR6 - NX6 C12 H13 N O6 c1ccc(cc1)....
46 6FSM - VAL LYS n/a n/a
47 1QF2 Ki = 1200 nM TI3 C22 H24 N2 O4 S c1ccc(cc1)....
48 1KJO - PHQ THR n/a n/a
49 1KTO - PHQ DAL n/a n/a
50 1PE7 - 4BR LEU LEN n/a n/a
51 3TMN - VAL TRP n/a n/a
52 5N2Z - 8JH C19 H33 N4 O5 P CC(C)C[C@@....
53 5JVI Kd = 0.31 uM 6QC C21 H36 N3 O5 P C[C@@H](CN....
54 8TLN - VAL LYS n/a n/a
55 5M9W Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
56 1LNF - VAL LYS n/a n/a
57 3F28 - S7B C12 H12 O4 Cc1cccc(c1....
58 5WR3 - NX6 C12 H13 N O6 c1ccc(cc1)....
59 4OI5 - 2G6 C21 H36 N3 O5 P CC(C)C[C@@....
60 1QF1 Ki = 48 nM TI1 C19 H28 N2 O4 S CCCCC[C@@H....
61 1TLP Ki = 28 nM RDF C23 H34 N3 O10 P C[C@H]1[C@....
62 5N2T - 8KK C18 H31 N4 O5 P CC(C)C[C@@....
63 3FCQ Ki = 1.7 mM M3S C10 H10 O4 Cc1cccc(c1....
64 5JS3 Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
65 5M5F Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
66 5LVD Kd = 2.4 mM 79F C18 H28 N3 O8 P CC(C)C[C@@....
67 5MA7 Kd = 0.336 mM 7K0 C18 H29 N4 O7 P CC(C)C[C@@....
68 1TLX - VAL LYS n/a n/a
69 6D5Q - VAL LYS n/a n/a
70 5N3V - 8L5 C16 H30 N4 O5 P [H].[H].[H....
71 5TLN Ki = 0.43 uM BAN C21 H23 N5 O7 C[C@@H](C(....
72 5L8P Kd = 0.185 uM 6MG C22 H38 N3 O5 P C[C@H](CNC....
73 5L3U Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
74 6D5N - VAL LYS n/a n/a
75 5MNR - JC2 C19 H31 N4 O7 P CC(C)C[C@@....
76 6D5U - VAL LYS n/a n/a
77 1TMN Ki = 50 nM 0ZN C27 H33 N3 O5 CC(C)C[C@@....
78 3F2P - S3B C11 H12 O4 CCC(=O)Oc1....
79 1THL Ki = 0.38 uM 0DB C28 H32 N2 O5 NULL
80 1OS0 Ki = 0.93 uM 0PQ C27 H31 N2 O5 P c1ccc(cc1)....
81 5JXN Kd = 0.388 uM 6NN C20 H34 N3 O5 P CC[C@@H](C....
82 6FJ2 - VAL LYS n/a n/a
83 6TMN - 0PI C21 H33 N2 O8 P NULL
84 6D5O - VAL LYS n/a n/a
85 1KS7 - PHQ DAS n/a n/a
86 5DPE - 5H8 C21 H34 N3 O7 P CC(C)C[C@@....
87 5LWD Kd = 0.57 uM 79E C21 H35 N4 O6 P CC(C)C[C@@....
88 4N66 - 2GZ C20 H34 N3 O5 P CC(C)C[C@@....
89 1LND - VAL LYS n/a n/a
90 5DPF - 5H9 C22 H36 N3 O7 P CC(C)C[C@@....
91 6QF3 - ASP C4 H7 N O4 C([C@@H](C....
92 5FXN - VAL LYS n/a n/a
93 5N3Y - 8L2 C18 H29 N4 O7 P CC(C)C[C@@....
94 5M69 Kd = 5.7 mM 7GR C17 H26 N3 O7 P CC(C)C[C@@....
95 1KEI - VAL LYS n/a n/a
96 4N5P - 2H0 C20 H34 N3 O5 P CC(C)CCNC(....
97 4MTW - 2G7 C19 H32 N3 O5 P CC(C)C[C@@....
98 5JSS Kd = 0.354 uM 6NG C22 H38 N3 O5 P C[C@@H](CN....
99 5A3Y - VAL LYS n/a n/a
100 4B52 - RDF C23 H34 N3 O10 P C[C@H]1[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: B3R; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 B3R 1 1
2 3CH 0.444444 0.875
3 CRS 0.428571 0.6875
Similar Ligands (3D)
Ligand no: 1; Ligand: B3R; Similar ligands found: 780
No: Ligand Similarity coefficient
1 HEW 1.0000
2 284 1.0000
3 HHQ 1.0000
4 CIG 1.0000
5 4H2 1.0000
6 M3T 1.0000
7 HGQ 1.0000
8 RCO 0.9997
9 BVF 0.9989
10 LG5 0.9982
11 8GF 0.9971
12 26D 0.9960
13 LG3 0.9956
14 URA 0.9954
15 CYT 0.9927
16 DUC 0.9791
17 2DR 0.9779
18 E60 0.9757
19 24T 0.9746
20 IDH 0.9700
21 CXL 0.9684
22 CYH 0.9678
23 BR9 0.9676
24 MWJ 0.9669
25 27Y 0.9666
26 MZG 0.9661
27 6MH 0.9636
28 HAI 0.9636
29 4CL 0.9633
30 C2A 0.9631
31 RSF 0.9627
32 DUB 0.9625
33 HPY 0.9623
34 3CE 0.9616
35 2ZX 0.9615
36 3ZQ 0.9614
37 HT4 0.9612
38 4JJ 0.9611
39 285 0.9611
40 2IM 0.9611
41 MCT 0.9607
42 TM7 0.9605
43 4HO 0.9605
44 2MY 0.9602
45 2CM 0.9602
46 XYP 0.9601
47 MBD 0.9598
48 HYN 0.9595
49 2YU 0.9592
50 5JC 0.9591
51 25T 0.9586
52 JZ2 0.9585
53 TTO 0.9582
54 6X8 0.9578
55 5ZE 0.9578
56 4ZE 0.9578
57 2AC 0.9578
58 A1U 0.9577
59 V1L 0.9572
60 13X 0.9572
61 94N 0.9572
62 2C9 0.9570
63 PYG 0.9568
64 CEJ 0.9568
65 PIH 0.9565
66 HHN 0.9564
67 MWM 0.9562
68 GXE 0.9562
69 AHR 0.9556
70 XBZ 0.9552
71 HGW 0.9549
72 TM4 0.9545
73 3FA 0.9545
74 8CL 0.9545
75 Y8I 0.9544
76 HTS 0.9544
77 6UA 0.9544
78 XYD 0.9543
79 GMN 0.9543
80 FLM 0.9540
81 2MP 0.9539
82 FFP 0.9535
83 34A 0.9533
84 URF 0.9532
85 275 0.9527
86 2CH 0.9522
87 3AY 0.9522
88 AX2 0.9522
89 TLD 0.9519
90 AMC 0.9518
91 BEW 0.9517
92 5MH 0.9516
93 IPH 0.9513
94 MBN 0.9511
95 ERH 0.9510
96 H3M 0.9510
97 40O 0.9509
98 ICP 0.9509
99 PYD 0.9509
100 DMG 0.9508
101 47J 0.9507
102 RP7 0.9506
103 JZ3 0.9505
104 3MC 0.9504
105 1AN 0.9501
106 TH0 0.9500
107 WDL 0.9493
108 1MC 0.9490
109 0R0 0.9486
110 A2Q 0.9485
111 3AP 0.9481
112 DTL 0.9480
113 43M 0.9478
114 3MH 0.9478
115 SYN 0.9477
116 MZW 0.9476
117 TMT 0.9474
118 2AP 0.9470
119 4AP 0.9470
120 XIX 0.9470
121 WBU 0.9466
122 938 0.9466
123 3Z7 0.9465
124 5AN 0.9465
125 WOT 0.9462
126 9PO 0.9462
127 HVK 0.9458
128 93Q 0.9457
129 TCZ 0.9454
130 R8S 0.9454
131 TDR 0.9453
132 282 0.9451
133 92Z 0.9449
134 M2H 0.9448
135 CAQ 0.9446
136 4ZC 0.9446
137 BR8 0.9443
138 8LG 0.9442
139 7EX 0.9442
140 L89 0.9436
141 LGA 0.9435
142 OXE 0.9435
143 HRZ 0.9429
144 23W 0.9428
145 5UC 0.9428
146 2AF 0.9419
147 1DH 0.9416
148 FP2 0.9414
149 HBX 0.9412
150 NK 0.9411
151 PY7 0.9411
152 76X 0.9404
153 P3K 0.9402
154 93B 0.9400
155 DTI 0.9397
156 4JO 0.9390
157 23A 0.9386
158 FPI 0.9382
159 ECE 0.9378
160 C5J 0.9378
161 PYF 0.9378
162 ABN 0.9376
163 MLI 0.9373
164 1PT 0.9371
165 P2D 0.9367
166 MB3 0.9365
167 L60 0.9360
168 2A7 0.9355
169 MMZ 0.9354
170 MLM 0.9353
171 CYS 0.9351
172 7CZ 0.9344
173 XYS 0.9340
174 YAN 0.9339
175 ICC 0.9339
176 286 0.9337
177 HIU 0.9337
178 TMZ 0.9333
179 1MR 0.9330
180 IUR 0.9326
181 NMJ 0.9321
182 S76 0.9311
183 MLA 0.9307
184 4XX 0.9306
185 LXC 0.9304
186 2KT 0.9301
187 4XR 0.9300
188 HSL 0.9299
189 BP1 0.9294
190 DGY 0.9290
191 1XX 0.9290
192 DFB 0.9287
193 T6C 0.9281
194 PM6 0.9281
195 278 0.9281
196 MLT 0.9277
197 6MP 0.9276
198 IFM 0.9274
199 6AI 0.9261
200 MZ0 0.9259
201 4JU 0.9253
202 ADE 0.9251
203 280 0.9251
204 APY 0.9250
205 PYJ 0.9250
206 GAG 0.9246
207 ZZ3 0.9243
208 DMI 0.9241
209 3XX 0.9240
210 GBD 0.9240
211 ES4 0.9240
212 JZ0 0.9236
213 ES9 0.9233
214 HPA 0.9231
215 9CL 0.9229
216 F81 0.9229
217 BML 0.9228
218 9DA 0.9228
219 YHO 0.9227
220 BTE 0.9226
221 AGK 0.9223
222 KG7 0.9223
223 5MB 0.9223
224 BZX 0.9223
225 TBP 0.9222
226 1DW 0.9221
227 NVI 0.9217
228 DSN 0.9216
229 7HP 0.9216
230 12M 0.9214
231 2MH 0.9211
232 9HX 0.9208
233 GIF 0.9207
234 PCR 0.9204
235 10L 0.9200
236 FYU 0.9200
237 4HS 0.9200
238 B24 0.9199
239 KSW 0.9198
240 R8A 0.9197
241 7MH 0.9196
242 H4N 0.9194
243 J1Z 0.9193
244 RIB 0.9188
245 GLC 0.9183
246 5AC 0.9183
247 DXX 0.9181
248 AZF 0.9180
249 9X7 0.9180
250 4AX 0.9180
251 11S 0.9180
252 7WA 0.9180
253 2K4 0.9179
254 O7U 0.9177
255 H76 0.9177
256 5MI 0.9173
257 PXY 0.9171
258 3PY 0.9171
259 JZ1 0.9170
260 FW5 0.9168
261 LG4 0.9165
262 FK1 0.9164
263 OXQ 0.9163
264 GVH 0.9162
265 F05 0.9161
266 NBE 0.9161
267 35C 0.9159
268 0TR 0.9159
269 261 0.9158
270 JIF 0.9156
271 FPY 0.9154
272 14O 0.9153
273 53C 0.9153
274 4CH 0.9152
275 SER 0.9151
276 5H1 0.9150
277 SWD 0.9148
278 GAB 0.9147
279 IOL 0.9146
280 DEN 0.9146
281 PLQ 0.9145
282 F60 0.9145
283 4JN 0.9144
284 DA1 0.9144
285 HY3 0.9144
286 8GC 0.9142
287 BAQ 0.9140
288 0CT 0.9139
289 60P 0.9137
290 3AB 0.9136
291 25R 0.9133
292 OXZ 0.9133
293 HQE 0.9131
294 3HB 0.9131
295 FPN 0.9130
296 9EW 0.9129
297 8NY 0.9126
298 4CS 0.9125
299 0R1 0.9124
300 ABA 0.9123
301 KOJ 0.9123
302 BZI 0.9121
303 GOL 0.9121
304 XQG 0.9120
305 BVC 0.9120
306 3MT 0.9119
307 MAK 0.9119
308 IND 0.9118
309 HX3 0.9112
310 2CQ 0.9110
311 4JP 0.9110
312 1CB 0.9108
313 BZF 0.9108
314 BP9 0.9107
315 0RW 0.9105
316 FUC 0.9102
317 RIP 0.9098
318 45C 0.9098
319 NEQ 0.9097
320 IDM 0.9096
321 150 0.9095
322 OHG 0.9094
323 LZ1 0.9088
324 QOS 0.9085
325 3NT 0.9084
326 DFU 0.9084
327 HMH 0.9084
328 BRT 0.9082
329 0MK 0.9081
330 LDU 0.9081
331 MPI 0.9081
332 TC7 0.9078
333 HBA 0.9078
334 WCE 0.9077
335 DIE 0.9077
336 AAE 0.9070
337 R2B 0.9070
338 HLR 0.9065
339 F0J 0.9064
340 3U4 0.9064
341 64K 0.9064
342 SAL 0.9063
343 1AB 0.9063
344 GBL 0.9061
345 4SD 0.9059
346 AMT 0.9057
347 Z6J 0.9056
348 AUD 0.9055
349 PYZ 0.9054
350 4SV 0.9054
351 ES6 0.9054
352 V55 0.9053
353 F4Z 0.9052
354 YH7 0.9050
355 EDG 0.9049
356 5HN 0.9046
357 OVV 0.9046
358 HSE 0.9041
359 ATQ 0.9040
360 ZZT 0.9040
361 BOA 0.9039
362 BE2 0.9037
363 1XM 0.9037
364 3TR 0.9033
365 FUL 0.9033
366 HVQ 0.9030
367 JBE 0.9028
368 SEJ 0.9027
369 3BZ 0.9026
370 25W 0.9026
371 NOJ 0.9024
372 LER 0.9022
373 14J 0.9022
374 6HQ 0.9022
375 AZA 0.9020
376 RM1 0.9015
377 SVN 0.9014
378 1DU 0.9013
379 TAR 0.9012
380 JAB 0.9011
381 6M9 0.9009
382 4MZ 0.9009
383 VAL 0.9008
384 2MZ 0.9008
385 1WG 0.9008
386 BYZ 0.9005
387 6AP 0.9002
388 9DG 0.9002
389 A3B 0.9000
390 DBB 0.9000
391 GUN 0.8999
392 MZY 0.8998
393 FUF 0.8996
394 FOA 0.8995
395 9YL 0.8995
396 AZG 0.8994
397 42A 0.8992
398 JFD 0.8991
399 ASP 0.8991
400 ARB 0.8991
401 PYC 0.8990
402 4VP 0.8990
403 A2F 0.8990
404 FP1 0.8986
405 MR3 0.8985
406 HOW 0.8984
407 HMU 0.8983
408 PRO 0.8983
409 XAN 0.8982
410 IGA 0.8981
411 BVG 0.8980
412 6M4 0.8980
413 CIZ 0.8980
414 PEA 0.8978
415 2AI 0.8978
416 1MZ 0.8977
417 BCP 0.8976
418 G6D 0.8976
419 OXL 0.8974
420 4HM 0.8971
421 5RG 0.8971
422 5KX 0.8970
423 FCA 0.8970
424 3GR 0.8969
425 5MP 0.8967
426 7HQ 0.8966
427 ARA 0.8965
428 141 0.8965
429 LZM 0.8964
430 ES3 0.8963
431 6PC 0.8963
432 290 0.8961
433 JAE 0.8961
434 JZ9 0.8958
435 B20 0.8957
436 M1E 0.8956
437 PHB 0.8953
438 YTB 0.8952
439 I3A 0.8952
440 JZ6 0.8952
441 2RA 0.8950
442 KIV 0.8950
443 TP5 0.8949
444 54G 0.8943
445 HCS 0.8943
446 DTU 0.8942
447 FAN 0.8940
448 DX4 0.8940
449 2XX 0.8939
450 BEZ 0.8939
451 YCP 0.8938
452 DCY 0.8938
453 1P3 0.8934
454 6CS 0.8933
455 SMB 0.8929
456 TZC 0.8928
457 BEN 0.8926
458 0CU 0.8926
459 5M0 0.8926
460 MRY 0.8925
461 CFP 0.8924
462 8H8 0.8922
463 5MK 0.8921
464 SX1 0.8919
465 4JM 0.8918
466 GTQ 0.8917
467 BNZ 0.8917
468 7WG 0.8915
469 Q88 0.8914
470 4JL 0.8912
471 24B 0.8912
472 NCA 0.8912
473 1WD 0.8912
474 0PY 0.8910
475 HSM 0.8909
476 PZA 0.8908
477 03W 0.8908
478 3OC 0.8907
479 IT2 0.8905
480 L3Q 0.8905
481 DAB 0.8904
482 PHZ 0.8903
483 DAL 0.8902
484 4M4 0.8902
485 QUZ 0.8902
486 EUG 0.8901
487 HUI 0.8898
488 VNJ 0.8895
489 3ZS 0.8894
490 THE 0.8891
491 PYR 0.8891
492 2PC 0.8890
493 TZE 0.8887
494 JFJ 0.8887
495 273 0.8887
496 NVA 0.8885
497 3DM 0.8885
498 HH5 0.8885
499 VGL 0.8884
500 NBZ 0.8884
501 BAM 0.8883
502 M58 0.8883
503 265 0.8883
504 RSO 0.8882
505 IP0 0.8881
506 OXM 0.8881
507 OAA 0.8881
508 JKE 0.8879
509 69O 0.8877
510 5B1 0.8876
511 2MI 0.8874
512 AX7 0.8873
513 270 0.8873
514 C2B 0.8871
515 II6 0.8871
516 H8N 0.8870
517 1P7 0.8869
518 FQI 0.8869
519 6LW 0.8868
520 PBC 0.8868
521 CWM 0.8867
522 C2N 0.8866
523 R1X 0.8864
524 PRS 0.8864
525 9TY 0.8863
526 BGC 0.8862
527 P1R 0.8860
528 PCA 0.8856
529 NIO 0.8854
530 OXD 0.8853
531 SS1 0.8853
532 5OB 0.8851
533 ABE 0.8850
534 ALO 0.8850
535 1AC 0.8850
536 9TZ 0.8847
537 6GU 0.8847
538 ES0 0.8846
539 ADK 0.8845
540 NPY 0.8844
541 AC0 0.8843
542 SGL 0.8843
543 G4D 0.8842
544 IMR 0.8842
545 NTN 0.8840
546 GYE 0.8838
547 6SP 0.8837
548 3MA 0.8835
549 LAC 0.8830
550 QSC 0.8830
551 ABV 0.8830
552 DGJ 0.8825
553 7WV 0.8824
554 DTT 0.8822
555 3MB 0.8820
556 CRN 0.8818
557 JBN 0.8818
558 HGY 0.8817
559 G2F 0.8817
560 ALA 0.8817
561 UNU 0.8815
562 1SP 0.8814
563 2LP 0.8813
564 SMV 0.8813
565 BZ3 0.8812
566 PEL 0.8812
567 3SK 0.8812
568 FCB 0.8811
569 DBH 0.8806
570 PRI 0.8805
571 URQ 0.8804
572 51F 0.8802
573 TMH 0.8801
574 NSP 0.8801
575 OVM 0.8801
576 XBT 0.8798
577 7B4 0.8795
578 IHG 0.8794
579 MFB 0.8793
580 2OP 0.8793
581 CP 0.8792
582 3F0 0.8791
583 THR 0.8791
584 MR1 0.8791
585 UY7 0.8791
586 HH8 0.8790
587 FBA 0.8790
588 82I 0.8789
589 ITN 0.8789
590 BNS 0.8788
591 3DO 0.8788
592 PYM 0.8787
593 3HA 0.8786
594 C21 0.8785
595 ORO 0.8781
596 SS2 0.8781
597 2EZ 0.8780
598 ASO 0.8780
599 KYD 0.8777
600 JBK 0.8775
601 BSX 0.8775
602 MSN 0.8775
603 CXF 0.8774
604 PZI 0.8774
605 MAN 0.8772
606 PAF 0.8771
607 DOR 0.8771
608 FRU 0.8767
609 717 0.8766
610 GAL 0.8766
611 1XN 0.8766
612 TH7 0.8762
613 GXV 0.8762
614 HIO 0.8753
615 UGC 0.8752
616 OXC 0.8751
617 LMR 0.8750
618 EXO 0.8749
619 N5J 0.8745
620 RM4 0.8743
621 34D 0.8742
622 4NC 0.8740
623 JZ4 0.8740
624 RUU 0.8739
625 4XH 0.8738
626 EV0 0.8737
627 XRG 0.8735
628 QXW 0.8734
629 ES1 0.8734
630 FPK 0.8733
631 BAE 0.8732
632 DPF 0.8732
633 D1X 0.8728
634 DHB 0.8727
635 MAE 0.8727
636 3M0 0.8727
637 32O 0.8726
638 M1A 0.8725
639 JPZ 0.8723
640 JBH 0.8723
641 GIO 0.8723
642 URP 0.8722
643 XXR 0.8722
644 I2M 0.8722
645 1LQ 0.8720
646 HZP 0.8720
647 TFB 0.8718
648 IF7 0.8716
649 P92 0.8716
650 HY1 0.8715
651 2AL 0.8715
652 SSN 0.8714
653 PAE 0.8713
654 5Q0 0.8712
655 4YS 0.8711
656 ADZ 0.8710
657 PRY 0.8710
658 GOO 0.8710
659 5SG 0.8708
660 IFL 0.8707
661 192 0.8705
662 24W 0.8703
663 SR1 0.8703
664 NAK 0.8703
665 4A3 0.8702
666 5IQ 0.8702
667 1SQ 0.8702
668 5NU 0.8699
669 AW5 0.8699
670 1LM 0.8698
671 F9Y 0.8697
672 4FS 0.8696
673 HQY 0.8695
674 3OH 0.8695
675 260 0.8695
676 ES5 0.8694
677 NOY 0.8693
678 RB5 0.8693
679 QWN 0.8693
680 RNS 0.8691
681 3HM 0.8689
682 ASN 0.8685
683 NNO 0.8681
684 1NP 0.8681
685 LRH 0.8680
686 2CK 0.8680
687 BUO 0.8679
688 2AQ 0.8679
689 XUL 0.8679
690 NIS 0.8678
691 GLA 0.8677
692 KPL 0.8676
693 INO 0.8676
694 IPZ 0.8673
695 BAL 0.8672
696 RAM 0.8671
697 KMT 0.8671
698 67N 0.8664
699 FLA 0.8663
700 O72 0.8662
701 HHA 0.8660
702 EGD 0.8660
703 MNM 0.8659
704 H42 0.8659
705 5CU 0.8658
706 7W4 0.8657
707 LDP 0.8656
708 XCZ 0.8656
709 93K 0.8652
710 42C 0.8651
711 VGD 0.8651
712 4M0 0.8651
713 DMD 0.8648
714 DMJ 0.8648
715 BUA 0.8646
716 2D0 0.8645
717 CEE 0.8645
718 5Y9 0.8645
719 TEO 0.8644
720 SAR 0.8643
721 ILE 0.8642
722 OVP 0.8637
723 DOB 0.8637
724 HYP 0.8636
725 40E 0.8633
726 COU 0.8633
727 2HO 0.8631
728 TB6 0.8630
729 03V 0.8629
730 FA0 0.8628
731 AS3 0.8619
732 MYJ 0.8618
733 1P8 0.8616
734 DYA 0.8613
735 OW4 0.8612
736 TIU 0.8612
737 LYL 0.8610
738 5VM 0.8608
739 SF6 0.8607
740 2FG 0.8607
741 7NI 0.8604
742 Q6T 0.8603
743 DHR 0.8603
744 FHB 0.8602
745 LCN 0.8600
746 KKN 0.8595
747 ZBT 0.8595
748 F5B 0.8594
749 XQ0 0.8593
750 PKU 0.8592
751 MEU 0.8591
752 AKH 0.8591
753 P9P 0.8588
754 IJZ 0.8586
755 3ID 0.8580
756 FOT 0.8579
757 CSS 0.8569
758 PBE 0.8569
759 C2U 0.8567
760 B55 0.8566
761 CHB 0.8565
762 9MG 0.8564
763 1LN 0.8562
764 AKB 0.8561
765 5WV 0.8560
766 SLP 0.8559
767 7VS 0.8557
768 271 0.8555
769 ISN 0.8553
770 5JL 0.8550
771 ISZ 0.8545
772 9TW 0.8544
773 EQT 0.8540
774 UNC 0.8532
775 QSB 0.8531
776 JZ5 0.8526
777 5WX 0.8525
778 G5V 0.8523
779 DIU 0.8521
780 HXX 0.8514
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TMN; Ligand: 0PK; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4tmn.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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